REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ipk_1_C DATA FIRST_RESID 306 DATA SEQUENCE PKXVKQNTLK LAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 306 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 306 P C 0.000 177.300 177.300 -0.000 0.000 1.155 306 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 306 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 310 K N 1.955 122.355 120.400 -0.000 0.000 2.118 310 K HA 0.739 5.059 4.320 -0.000 0.000 0.254 310 K C -0.526 176.074 176.600 -0.000 0.000 0.961 310 K CA -0.805 55.482 56.287 -0.000 0.000 0.876 310 K CB 1.966 34.466 32.500 -0.000 0.000 1.077 310 K HN 0.666 8.916 8.250 -0.000 0.000 0.440 311 Q N 1.751 121.551 119.800 -0.000 0.000 2.261 311 Q HA 0.216 4.556 4.340 -0.000 0.000 0.252 311 Q C -0.760 175.240 176.000 -0.000 0.000 0.915 311 Q CA -0.467 55.336 55.803 -0.000 0.000 0.915 311 Q CB 1.345 30.084 28.738 -0.000 0.000 1.204 311 Q HN 0.608 8.878 8.270 -0.000 0.000 0.421 312 N N 1.280 119.980 118.700 -0.000 0.000 2.529 312 N HA 0.148 4.888 4.740 -0.000 0.000 0.278 312 N C -0.278 175.232 175.510 -0.000 0.000 1.146 312 N CA -0.008 53.042 53.050 -0.000 0.000 0.980 312 N CB 1.013 39.500 38.487 -0.000 0.000 1.124 312 N HN 0.468 8.848 8.380 -0.000 0.000 0.458 313 T N -0.534 114.020 114.554 -0.000 0.000 2.856 313 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 313 T C 0.385 175.085 174.700 -0.000 0.000 0.980 313 T CA -0.721 61.380 62.100 -0.000 0.000 1.091 313 T CB 0.313 69.181 68.868 -0.000 0.000 0.936 313 T HN 0.219 8.459 8.240 -0.000 0.000 0.503 314 L N 2.586 123.809 121.223 -0.000 0.000 2.343 314 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 314 L C 0.714 177.584 176.870 -0.000 0.000 1.056 314 L CA -1.429 53.410 54.840 -0.000 0.000 0.804 314 L CB 0.923 42.983 42.059 -0.000 0.000 1.203 314 L HN 0.504 8.734 8.230 -0.000 0.000 0.440 315 K N 2.993 123.393 120.400 -0.000 0.000 2.401 315 K HA 0.337 4.657 4.320 -0.000 0.000 0.278 315 K C -0.252 176.348 176.600 -0.000 0.000 1.018 315 K CA -0.151 56.136 56.287 -0.000 0.000 0.981 315 K CB 0.812 33.312 32.500 -0.000 0.000 0.933 315 K HN 0.449 8.699 8.250 -0.000 0.000 0.477 316 L N 1.137 122.360 121.223 -0.000 0.000 2.475 316 L HA 0.197 4.537 4.340 -0.000 0.000 0.253 316 L C 0.665 177.535 176.870 -0.000 0.000 1.198 316 L CA -0.720 54.120 54.840 -0.000 0.000 0.814 316 L CB 0.476 42.535 42.059 -0.000 0.000 1.134 316 L HN 0.647 8.877 8.230 -0.000 0.000 0.478 317 A N 0.950 123.770 122.820 -0.000 0.000 2.404 317 A HA 0.422 4.742 4.320 -0.000 0.000 0.273 317 A C 0.127 177.711 177.584 -0.000 0.000 1.144 317 A CA -0.236 51.801 52.037 -0.000 0.000 0.806 317 A CB -0.158 18.842 19.000 -0.000 0.000 1.080 317 A HN 0.716 8.866 8.150 -0.000 0.000 0.509 318 T N 0.000 114.554 114.554 -0.000 0.000 0.000 318 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 318 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 318 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 318 T HN 0.000 8.240 8.240 -0.000 0.000 0.000